Zobrazeno 1 - 10
of 35
pro vyhledávání: '"Hui-Lin Wan"'
Publikováno v:
Dalton transactions (Cambridge, England : 2003). 48(45)
1,2-Propanediaminetetraacetic acid (H
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::89779da797149e43d7b11dcd17a7319b
https://pubmed.ncbi.nlm.nih.gov/31687709
https://pubmed.ncbi.nlm.nih.gov/31687709
Publikováno v:
Chinese Journal of Chemical Physics. 27:274-278
The electronic structure of the perovskite LaCoO3 at room temperature structure (293 K) was calculated by using PBE, PBE+U and HSE. Different spin configurations have been considered. Our calculations showed that the choice of the Hubbard U parameter
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b6637c68ed609fc4a2eca80e31330a35
https://doi.org/10.1063/1674-0068/27/03/274-278
https://doi.org/10.1063/1674-0068/27/03/274-278
Publikováno v:
Journal of Chemical Physics; 1/21/2008, Vol. 128 Issue 3, p034702, 9p, 5 Diagrams, 3 Charts, 1 Graph
Publikováno v:
Catalysis Letters. Apr2003, Vol. 87 Issue 3/4, p229-234. 6p.
Publikováno v:
Chinese Chemical Letters. 21:1366-1369
Ministry of Science and Technology of China [2005CB221408]; Science and Technology Projects of Hunan Province [2007FJ4151]
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8dbf0280114e4f04dc74c0e1d7d41286
https://doi.org/10.1016/j.cclet.2010.06.025
https://doi.org/10.1016/j.cclet.2010.06.025
Publikováno v:
Journal of Coordination Chemistry. 60:1419-1426
Asymmetric citrato dioxovanadates(V), [Hneo]4[V2O4(R-Hcit)(OH)][V2O4(S-Hcit)(OH)] · 4H2O (1) and [Ni(phen)3]2[V2O4(R-Hcit)(OC2H5)][V2O4(S-Hcit)(OC2H5)] · 4H2O (2) and (H4cit = citric acid, neo = 2,9-dimethyl-1,10-phenanthroline, phen = 1,10-phenant
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::05e34d19abf1866218d81ef574276d79
https://doi.org/10.1080/00958970601029420
https://doi.org/10.1080/00958970601029420
Publikováno v:
Chemical Physics Letters. 423:427-433
The density functional theory calculation has been used to investigate the formation and transformation of superoxide species at La–O clusters under both the singlet and triplet states. The calculations predict that the superoxide species could be
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::910cb0928d87c21eca1180c8391b4314
https://doi.org/10.1016/j.cplett.2006.03.097
https://doi.org/10.1016/j.cplett.2006.03.097
Publikováno v:
Dalton Transactions: An International Journal of Inorganic Chemistry; 12/7/2019, Vol. 48 Issue 45, p16943-16951, 9p
Publikováno v:
Chemical Physics Letters. 362:13-18
The 19 F NMR chemical shieldings of MF 2 (M=Zn, Cd, Pb), MF 3 (M=Al, Ga, In), and SnF 4 were studied by the GIAO-B3LYP method. The aug-cc-pVTZ basis set was used for the inspected fluorine atom, and LanL2DZ for the remaining fluorine atoms. The 3-21G
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c148977c126a91549d044a5829fa6f91
https://doi.org/10.1016/s0009-2614(02)01028-x
https://doi.org/10.1016/s0009-2614(02)01028-x
Publikováno v:
Chemical Physics Letters. 302:73-76
[M 6 F] 5+ clusters were chosen to calculate the 19 F NMR chemical shielding for solid state alkali-metal fluorides MF (M=Li, Na, K, Rb) using gauge-independent atomic orbitals (GIAO) at Hartree–Fock (HF) and density functional theory (DFT) levels,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e0ea64e4b939f744fb8957d9553483ed
https://doi.org/10.1016/s0009-2614(99)00081-0
https://doi.org/10.1016/s0009-2614(99)00081-0